[2-(benzylamino)-3-pyridinyl]-(6-chloro-1H-indol-3-yl)methanone

C42H32Cl2N6O2 — CID 118038327

IUPAC[2-(benzylamino)-3-pyridinyl]-(6-chloro-1H-indol-3-yl)methanone
SMILESO=C(c1cccnc1NCc1ccccc1)c1c[nH]c2cc(Cl)ccc12.O=C(c1cccnc1NCc1ccccc1)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/2C21H16ClN3O/c2*22-15-8-9-16-18(13-24-19(16)11-15)20(26)17-7-4-10-23-21(17)25-12-14-5-2-1-3-6-14/h2*1-11,13,24H,12H2,(H,23,25)
InChIKeyGLLRKZBEUKLDHJ-UHFFFAOYSA-N
MW723.66 g/mol
LogP10.12
Rot. Bonds10

About [2-(benzylamino)-3-pyridinyl]-(6-chloro-1H-indol-3-yl)methanone

[2-(benzylamino)-3-pyridinyl]-(6-chloro-1H-indol-3-yl)methanone (PubChem CID 118038327) has the molecular formula C42H32Cl2N6O2 and a molecular weight of 723.66 g/mol. Its IUPAC name is [2-(benzylamino)-3-pyridinyl]-(6-chloro-1H-indol-3-yl)methanone.

Molecular Properties

Compound Name[2-(benzylamino)-3-pyridinyl]-(6-chloro-1H-indol-3-yl)methanone
PubChem CID118038327
Molecular FormulaC42H32Cl2N6O2
Molecular Weight723.66 g/mol
Exact Mass722.20
IUPAC Name[2-(benzylamino)-3-pyridinyl]-(6-chloro-1H-indol-3-yl)methanone
SMILESO=C(c1cccnc1NCc1ccccc1)c1c[nH]c2cc(Cl)ccc12.O=C(c1cccnc1NCc1ccccc1)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/2C21H16ClN3O/c2*22-15-8-9-16-18(13-24-19(16)11-15)20(26)17-7-4-10-23-21(17)25-12-14-5-2-1-3-6-14/h2*1-11,13,24H,12H2,(H,23,25)
InChIKeyGLLRKZBEUKLDHJ-UHFFFAOYSA-N
XLogP10.12
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.66
LogP ≤ 510.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-chloro-1H-indol-3-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide
CID 113208767
(6-chloro-1H-indol-3-yl)-(furan-2-yl)methanone
CID 43463725
(6-chloro-1H-indol-3-yl)-(4-chlorophenyl)methanone
CID 43163471
1H-indol-3-yl-[2-(pyridin-4-ylmethylamino)phenyl]methanone
CID 44577794
2-(6-chloro-1H-indol-3-yl)-2-oxo-N-(3-phenylpropyl)acetamide
CID 113208798
1-(6-chloro-1H-indol-3-yl)-2-(3-chlorophenyl)ethanone
CID 63492171
(2-bromo-3-methylphenyl)-(6-chloro-1H-indol-3-yl)methanone
CID 107981663
2-(6-chloro-1H-indol-3-yl)-2-oxoacetic acid
CID 22556709
2-(6-chloro-1H-indol-3-yl)-2-oxo-N-phenylacetamide
CID 54771139
7-chloro-4-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-3-carboxamide
CID 39042088
N-benzyl-6-chloro-N-propan-2-yl-1H-indole-3-carboxamide
CID 113206400
6-chloro-N-[(2-fluorophenyl)methyl]-1H-indole-3-carboxamide
CID 113206366

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-3-pyridinyl]-(6-chloro-1H-indol-3-yl)methanone?
The IUPAC name of [2-(benzylamino)-3-pyridinyl]-(6-chloro-1H-indol-3-yl)methanone (CID 118038327) is [2-(benzylamino)-3-pyridinyl]-(6-chloro-1H-indol-3-yl)methanone.
What is the SMILES notation for [2-(benzylamino)-3-pyridinyl]-(6-chloro-1H-indol-3-yl)methanone?
The canonical SMILES for [2-(benzylamino)-3-pyridinyl]-(6-chloro-1H-indol-3-yl)methanone is O=C(c1cccnc1NCc1ccccc1)c1c[nH]c2cc(Cl)ccc12.O=C(c1cccnc1NCc1ccccc1)c1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of [2-(benzylamino)-3-pyridinyl]-(6-chloro-1H-indol-3-yl)methanone?
The InChIKey is GLLRKZBEUKLDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H16ClN3O/c2*22-15-8-9-16-18(13-24-19(16)11-15)20(26)17-7-4-10-23-21(17)25-12-14-5-2-1-3-6-14/h2*1-11,13,24H,12H2,(H,23,25).
What are the key properties of [2-(benzylamino)-3-pyridinyl]-(6-chloro-1H-indol-3-yl)methanone?
[2-(benzylamino)-3-pyridinyl]-(6-chloro-1H-indol-3-yl)methanone has a molecular weight of 723.66 g/mol, XLogP of 10.12, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-3-pyridinyl]-(6-chloro-1H-indol-3-yl)methanone is sourced from PubChem (CID 118038327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).